Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/LANL2DZ
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | 5.50 | 6.00 | 6.50 | 7.00 | 7.50 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.103 | 0.877 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.617 |
Highest value | ClO | Monochlorine monoxide | 7.400 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.946 | 1 | 2 |
ClO | Monochlorine monoxide | 7.400 | 1 | 2 |
ClO+ | chlorine monoxide cation | 2.301 | 1 | 2 |
HOCl | hypochlorous acid | 1.769 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.769 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.771 | 1 | 2 |
1.771 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.945 | 1 | 2 |
1.945 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.728 | 1 | 2 |
1.728 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.617 | 1 | 2 |
1.617 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.857 | 1 | 2 |
FClO | chlorosyl fluoride | 2.312 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.769 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.771 | 1 | 3 |
HOClO | Chlorous acid | 1.765 | 1 | 2 |
2.098 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.775 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.779 | 1 | 3 |
1.779 | 2 | 4 | ||
ClO3- | chlorate anion | 1.962 | 1 | 2 |
1.962 | 1 | 3 | ||
1.962 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.779 | 1 | 2 |
HClO3 | Chloric Acid | 1.760 | 1 | 2 |
2.227 | 1 | 3 | ||
2.204 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 2.548 | 2 | 3 |
2.548 | 2 | 4 | ||
2.548 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.759 | 1 | 2 |
ClO4- | perchlorate anion | 1.994 | 1 | 2 |
1.994 | 1 | 3 | ||
1.994 | 1 | 4 | ||
1.994 | 1 | 5 | ||
HClO4 | perchloric acid | 2.491 | 1 | 2 |
1.762 | 1 | 3 | ||
2.259 | 1 | 4 | ||
2.259 | 1 | 5 |